3-nitro-4-pyrazolecarboxylic acid | 39196-96-8

• 分子结构分类: 有机化合物 - 有机1,3-偶极化合物 - 烯丙基型1,3-偶极有机化合物
• 英文名称: 3-nitro-4-pyrazolecarboxylic acid
• 英文别名: 3-nitro-1H-pyrazole-4-carboxylic acid；5-nitro-1H-pyrazole-4-carboxylic acid
• CAS: 39196-96-8
• 化学式: C₄H₃N₃O₄
• mdl: MFCD11983290
• 分子量: 157.086
• InChiKey: KTIIXGKNWFWDGX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.1
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  112
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  3-nitro-4-pyrazolecarboxylic acid 在 氢氧化钾 、 溴 作用下， 以 甲醇 为溶剂， 以47%的产率得到4-溴-3-硝基吡唑
  参考文献：
  名称：

  Nitropyrazoles

  摘要：

  A preparative method of synthesis of 3-nitro-4-cyanopyrazole (1) from the available 3-amino-4-cyanopyrazole was developed. Chemical conversions of 1 were studied, and 3-nitro-4-R-pyrazoles (R = CO2H, CONH2, NHCO2Me, NH2, Br, NO2), as well as 3,5-dinitro-4-methoxycarbonylaminopyrazole were obtained starting from 1.

  DOI：

  10.1007/bf00699193
• 作为产物：
  描述：

  3-硝基-1H-吡唑-4-甲腈 在 sodium hydroxide 作用下， 以 水 为溶剂， 反应 12.0h， 以81%的产率得到3-nitro-4-pyrazolecarboxylic acid
  参考文献：
  名称：

  Nitropyrazoles

  摘要：

  A preparative method of synthesis of 3-nitro-4-cyanopyrazole (1) from the available 3-amino-4-cyanopyrazole was developed. Chemical conversions of 1 were studied, and 3-nitro-4-R-pyrazoles (R = CO2H, CONH2, NHCO2Me, NH2, Br, NO2), as well as 3,5-dinitro-4-methoxycarbonylaminopyrazole were obtained starting from 1.

  DOI：

  10.1007/bf00699193

文献信息

• [EN] HETEROAROMATIC DERIVATIVES AS NIK INHIBITORS<br/>[FR] DÉRIVÉS HÉTÉROAROMATIQUES EN TANT QU'INHIBITEURS DE NIK
  申请人：JANSSEN PHARMACEUTICA NV

  公开号：WO2018002217A1

  公开（公告）日：2018-01-04

  The present invention relates to pharmaceutical agents useful for therapy and/or prophylaxis in a mammal, and in particular to inhibitors of NF-κB-inducing kinase (NIK - also known as MAP3K14) useful for treating diseases such as cancer, inflammatory disorders, metabolic disorders and autoimmune disorders. The invention is also directed to pharmaceutical compositions comprising such compounds, and to the use of such compounds or pharmaceutical compositions for the prevention or treatment of diseases such as cancer, inflammatory disorders, metabolic disorders including obesity and diabetes, and autoimmune disorders.

  本发明涉及对哺乳动物疗法和/或预防有用的药物，特别是对NF-κB诱导激酶（NIK - 也称为MAP3K14）的抑制剂，用于治疗癌症、炎症性疾病、代谢性疾病和自身免疫性疾病。该发明还涉及包含这些化合物的药物组合物，以及利用这些化合物或药物组合物预防或治疗癌症、炎症性疾病、包括肥胖和糖尿病在内的代谢性疾病以及自身免疫性疾病。
• [EN] PHARMACEUTICAL COMPOSITION COMPRISING A TETRAHYDROPYRAZOLOPYRIMIDINONE COMPOUND<br/>[FR] COMPOSITION PHARMACEUTIQUE COMPRENANT UN COMPOSÉ DE TÉTRAHYDROPYRAZOLOPYRIMIDINONE
  申请人：IDORSIA PHARMACEUTICALS LTD

  公开号：WO2021005101A1

  公开（公告）日：2021-01-14

  The invention relates to pharmaceutical compositions, which are self-emulsifying, self-microemulsifying, or self- nanoemulsifying in aqueous medium, comprising the compound: 2-(2,2-Difluoro-propyl)-5-[1-(2-fluoro-6-methyl- phenyl)-piperidin-4-yl]-7-(2-trifluoromethyl-benzyl)-2,4,5,7-tetrahydro-pyrazolo[3,4-d]pyrimidin-6-one and a mixture of excipients comprising one or more lipophilic excipient(s); one or more hydrophilic surfactant(s); and optionally one or more hydrophilic co-solvent(s). The invention further relates to a crystalline form of said compound, and its use for the preparation of the present compositions. The invention further relates to pharmaceutical uses of the compositions for the prevention / prophylaxis or treatment of diseases and disorders related to pathogenic events associated with elevated levels of C5a and/or with C5aR activation.

  该发明涉及一种制药组合物，其在水性介质中为自乳化、自微乳化或自纳米乳化，包括化合物：2-(2,2-二氟丙基)-5-[1-(2-氟-6-甲基苯基)-哌啶-4-基]-7-(2-三氟甲基苯基)-2,4,5,7-四氢吡唑并[3,4-d]嘧啶-6-酮以及包括一种或多种亲脂性赋形剂；一种或多种亲水性表面活性剂；以及可选地一种或多种亲水性共溶剂的混合物。该发明还涉及所述化合物的晶型形式，以及其用于制备本发明组合物的用途。该发明还涉及所述组合物的制药用途，用于预防/预防或治疗与C5a水平升高相关的疾病和紊乱以及与C5aR激活有关的病理事件。